1716-1831 Screening compound: butyl 4-[4-(acetyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1716-1831 Screening compound: butyl 4-[4-(acetyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1716-1831 Screening compound: butyl 4-[4-(acetyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1716-1831
butyl 4-[4-(acetyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

1716-1831

Molecular Formula

C23H27NO5 (C23 H27 NO5)

Compound Name

butyl 4-[4-(acetyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

butyl 4-[4-(acetyloxy)phenyl]-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCCOC(C(C1c(cc2)ccc2OC(C)=O)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C23H27NO5/c1-4-5-13-28-23(27)20-14(2)24-18-7-6-8-19(26)22(18)21(20)16-9-11-17(12-10-16)29-15(3)25/h9-12,21,24H,4-8,13H2,1-3H3/t21-/m0/s1

InChI Key

ZSTVRHCZBHIHTR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD00753341

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.683

Distribution Coefficient, logD

-0.213

Water Solubility, LogSw

-3.92

Polar Surface Area

65.720

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

1716-1831 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1716-1831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1716-1831?
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What is the minimum amount of 1716-1831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1716-1831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1716-1831
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 1716-1831 available by request